Apigeninidin
PubChem CID: 159360
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| Compound Synonyms | Apigeninidin, Apigeninidin chloride, 1151-98-0, Apigenidin, Gesneridin, Apigeninidin (chloride), CWI2JJB0W1, 2-(4-hydroxyphenyl)chromenylium-5,7-diol chloride, 1-Benzopyrylium, 5,7-dihydroxy-2-(4-hydroxyphenyl)-, chloride (1:1), 2-(4-hydroxyphenyl)chromenylium-5,7-diol, chloride, NSC-60167, UNII-CWI2JJB0W1, NSC 60167, CHEMBL590784, SCHEMBL1366891, 5,7-Dihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium chloride, Apigeninidin chloride, HPLC Grade, NSC60167, 4',5,7-Trihydroxyflavylium chloride, MFCD00084721, AKOS040763593, FH71491, FS-7428, Apigeninidin chloride, analytical standard, DA-69529, HY-118330, CS-0065702, Q4779830, 1-Benzopyrylium, 5,7-dihydroxy-2-(4-hydroxyphenyl)-, chloride, 5,7-dihydroxy-2-(4-hydroxyphenyl)-1, E?-chromen-1-ylium chloride, 1-Benzopyrylium,5,7-dihydroxy-2-(4-hydroxyphenyl)-, chloride (1:1), 3-DESOXY-PELARGONIDIN 5,7-DIHYDROXY-2-(4-HYDROXYPHENYL)BENZOPYRILIUM CHLORIDE, 5,7-Dihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium chloride (1:1), Gesneridin, 5',5,7-Trihydroxyflavylium chloride |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 61.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCC3CCCCC3C2)CC1 |
| Np Classifier Class | Anthocyanidins |
| Deep Smiles | Occcccc6))ccccc[o+]6)cccc6O)))O.[Cl-] |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Flavonoids |
| Description | Apigeninidin is a member of the class of compounds known as 7-hydroxyflavonoids. 7-hydroxyflavonoids are flavonoids that bear one hydroxyl group at the C-7 position of the flavonoid skeleton. Apigeninidin is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Apigeninidin can be found in sorghum, which makes apigeninidin a potential biomarker for the consumption of this food product. Apigeninidin (Also, apigenidin, or Gesneridin) is a chemical compound belonging to the 3-deoxyanthocyanidins and that can be found in the Patagonian plant Ephedra frustillata and in the soybean. Apigeninidin is one of the principal pigments found in sorghum. Extremely high level of apigeninidin (49 mg/g) has been documented in sorghum leaf sheath. Like all anthocyanidins it exists in a variety of tautomers depending on pH and hydration, several of these bare the distinctive pyrylium core . |
| Scaffold Graph Node Level | C1CCC(C2CCC3CCCCC3O2)CC1 |
| Classyfire Subclass | Hydroxyflavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 301.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4-hydroxyphenyl)chromenylium-5,7-diol, chloride |
| Class | Flavonoids |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydroxyflavonoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H11ClO4 |
| Scaffold Graph Node Bond Level | c1ccc(-c2ccc3ccccc3[o+]2)cc1 |
| Inchi Key | GYQDOAKHUGURPD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 4',5,7-Trihydroxyflavylium chloride, 5,7-Dihydroxy-2-(4-hydroxyphenyl)-1-benzopyrylium chloride, Apigeninidin chloride, 5,7-Dihydroxy-2-(4-hydroxyphenyl)chromenium chloride, apigeninidin, apigeninidin chloride |
| Esol Class | Moderately soluble |
| Functional Groups | [Cl-], cO, c[o+]c |
| Compound Name | Apigeninidin |
| Kingdom | Organic compounds |
| Exact Mass | 290.035 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.035 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 290.7 |
| Gi Absorption | True |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H10O4.ClH/c16-10-3-1-9(2-4-10)14-6-5-12-13(18)7-11(17)8-15(12)19-14, /h1-8H,(H2-,16,17,18), 1H |
| Smiles | C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2)O)O)O.[Cl-] |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | 7-hydroxyflavonoids |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Sorghum Bicolor (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Waltheria Indica (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172363093; ISBN:9789327275590